The OECD QSAR Toolbox

To increase the regulatory acceptance of (Q)SAR methods, the OECD is developing a QSAR Toolbox to make (Q)SAR technology readily accessible, transparent, and less demanding in terms of infrastructure costs.

Toolbox Application Program Interface (API) is now publicly available allowing for: - Enrichment of the Toolbox tools library with additional parameter calculators, profilers, (Q)SAR models and metabolism simulators- Use of the new (Q)SAR Editor – create custom (Q)SAR models using equations or by dynamic linking to external online QSAR computational platforms- Connection between Effectopedia and the Toolbox via the new Effectopedia Wizard

The Toolbox is a software application intended to the use of governments, chemical industry and other stakeholders in filling gaps in (eco)toxicity data needed for assessing the hazards of chemicals. The Toolbox incorporates information and tools from various sources into a logical workflow. Crucial to this workflow is grouping chemicals into chemical categories. Download our brochure (PDF).

The seminal features of the Toolbox are:

Identification of relevant structural characteristics and potential mechanism or mode of action of a target chemical.

Identification of other chemicals that have the same structural characteristics and/or mechanism or mode of action.

Use of existing experimental data to fill the data gap(s).

The toolbox also provides an approach to predict skin sensitisation based on the concept of Adverse Outcome Pathways. The Toolbox has been developed in several phases:

to emphasise technological proof-of-concept (version 1.0 released in 2008);

to develop a more comprehensive Toolbox which fully implements the capabilities of the first version launched in 2008 (version 2.0 released in 2010, version 3.0 released in 2012);

3rd Toolbox generation, containing new features launched in 2012.

version 4.0 was released in April 2017.

version 4.1 was released in August 2017.

version 4.2 was released in February 2018.

version 4.3 was released in February 2019.

Webinar by OECD & ECHA QSAR Toolbox Version 4.0 Features - June 2017

The purpose of this webinar was to demonstrate the new features of Version 4.0 of the QSAR Toolbox.

OECD: Brief overview of the purpose & history of the QSAR Toolbox. Basic concepts and organisation of the Toolbox including workflow, profilers, databases. Where to get support for Version 4.0 (tutorials, discussion forum).

ECHA: Practical examples for the use of the QSAR Toolbox v4.0, with focus on the new functionalities. Relevance of profilers and databases for a given endpoint. Automated and standardised workflows. Quantitative metabolic information. Improved reporting: new prediction report and exportable data matrix in excel format.

The functionalities of the new version were presented at the 2017 IT tools training during ECHA´s stakeholders´ day.